ChemSpider 2D Image | ethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate | C20H21NO5

ethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1981640

  • Double-bond stereo - Double-bond stereo

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(2E)-3-(3,4-Diméthoxyphényl)-2-propenoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-, ethyl ester [ACD/Index Name]
ethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate
Ethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}benzoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-(3-(3,4-dimethoxyphenyl)acrylamido)benzoate
4-[3-(3,4-Dimethoxy-phenyl)-acryloylamino]-benzoic acid ethyl ester
benzoic acid, 4-[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-, ethyl ester
benzoic acid, 4-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-, ethyl ester
ethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03559875 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.74
    ACD/KOC (pH 5.5): 1726.39
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.73
    ACD/KOC (pH 7.4): 1726.38
    Polar Surface Area: 74 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 293.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.501
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4449 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.625E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2265
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6362
   Biowin6 (MITI Non-Linear Model):   0.4083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2317
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  3.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3387 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  56.9987 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.362 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.252 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.957 (BCF = 90.5)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.532E+011  hours   (1.055E+010 days)
    Half-Life from Model Lake : 2.762E+012  hours   (1.151E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.36e-006       4            1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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